N-(3-amino-4-methoxyphenyl)-4-methylsulfonylbutanamide

C12H18N2O4S — CID 119420511

IUPACN-(3-amino-4-methoxyphenyl)-4-methylsulfonylbutanamide
SMILESCOc1ccc(NC(=O)CCCS(C)(=O)=O)cc1N
InChIInChI=1S/C12H18N2O4S/c1-18-11-6-5-9(8-10(11)13)14-12(15)4-3-7-19(2,16)17/h5-6,8H,3-4,7,13H2,1-2H3,(H,14,15)
InChIKeyNIRAHAHMXDJFHJ-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.04
Rot. Bonds6

About N-(3-amino-4-methoxyphenyl)-4-methylsulfonylbutanamide

N-(3-amino-4-methoxyphenyl)-4-methylsulfonylbutanamide (PubChem CID 119420511) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is N-(3-amino-4-methoxyphenyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-(3-amino-4-methoxyphenyl)-4-methylsulfonylbutanamide
PubChem CID119420511
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC NameN-(3-amino-4-methoxyphenyl)-4-methylsulfonylbutanamide
SMILESCOc1ccc(NC(=O)CCCS(C)(=O)=O)cc1N
InChIInChI=1S/C12H18N2O4S/c1-18-11-6-5-9(8-10(11)13)14-12(15)4-3-7-19(2,16)17/h5-6,8H,3-4,7,13H2,1-2H3,(H,14,15)
InChIKeyNIRAHAHMXDJFHJ-UHFFFAOYSA-N
XLogP1.04
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-4-methoxyphenyl)octanamide
CID 43599945
N-(3-amino-4-methoxyphenyl)octadecanamide
CID 11361725
N-(3-amino-4-methoxyphenyl)-4-(4-methoxyphenyl)butanamide
CID 119418954
N-(3-amino-4-methoxyphenyl)-4-(4-ethoxyphenoxy)butanamide;hydrochloride
CID 119419096
N-(3-amino-4-methoxyphenyl)-3,4-dimethylpentanamide
CID 119420495
N-(3-amino-4-methoxyphenyl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 119419905
N-(3-amino-4-methoxyphenyl)-5-(2,5-dimethylphenoxy)pentanamide;hydrochloride
CID 119419203
N-(3-amino-4-methoxyphenyl)-4-(3-methylphenoxy)butanamide;hydrochloride
CID 119419628
N-(3-amino-4-methoxyphenyl)-2-(dimethylamino)acetamide;hydrochloride
CID 67315900
N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide
CID 43444857
N-(3-amino-4-methoxyphenyl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 119419435
N-(3-amino-4-methoxyphenyl)-3-(4-ethylpiperazin-1-yl)propanamide
CID 119419850

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methoxyphenyl)-4-methylsulfonylbutanamide?
The IUPAC name of N-(3-amino-4-methoxyphenyl)-4-methylsulfonylbutanamide (CID 119420511) is N-(3-amino-4-methoxyphenyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for N-(3-amino-4-methoxyphenyl)-4-methylsulfonylbutanamide?
The canonical SMILES for N-(3-amino-4-methoxyphenyl)-4-methylsulfonylbutanamide is COc1ccc(NC(=O)CCCS(C)(=O)=O)cc1N.
What is the InChIKey of N-(3-amino-4-methoxyphenyl)-4-methylsulfonylbutanamide?
The InChIKey is NIRAHAHMXDJFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-18-11-6-5-9(8-10(11)13)14-12(15)4-3-7-19(2,16)17/h5-6,8H,3-4,7,13H2,1-2H3,(H,14,15).
What are the key properties of N-(3-amino-4-methoxyphenyl)-4-methylsulfonylbutanamide?
N-(3-amino-4-methoxyphenyl)-4-methylsulfonylbutanamide has a molecular weight of 286.35 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methoxyphenyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 119420511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).